5-(2,4-dichlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 240084
• Molecular Formular: C8H4Cl2N2OS
• Molecular Mass: 247.10116
• Monoisotopic Mass: 245.94213912
• SMILES: c1(oc(=S)[nH]n1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1n[nH]c(=S)o1
• InChI: InChI=1S/C8H4Cl2N2OS/c9-4-1-2-5(6(10)3-4)7-11-12-8(14)13-7/h1-3H,(H,12,14)
• InChIKey: KDACHYNPZYGPON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dichlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
• IUPAC Traditional name: 5-(2,4-dichlorophenyl)-3H-1,3,4-oxadiazole-2-thione
• Synonyms: 5-(2,4-dichlorophenyl)-2,3-dihydro-1,3,4-oxadiazole-2-thione

Database IDs

• MDL Number: MFCD00105992
• PubChem SID: 164295994
• PubChem CID: 684056

CALCULATED PROPERTIES

• Acid pKa: 6.4560866
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.719441
• LogD (pH = 7.4): 3.0703688
• Log P: 3.759569
• Molar Refractivity: 59.4868 cm^3
• Polarizability: 23.089405 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.325

Product Information

• Purity: 95%